3-methylpent-1-en-3-yl 2-bromoacetate

C8H13BrO2 — CID 139744899

IUPAC3-methylpent-1-en-3-yl 2-bromoacetate
SMILESC=CC(C)(CC)OC(=O)CBr
InChIInChI=1S/C8H13BrO2/c1-4-8(3,5-2)11-7(10)6-9/h4H,1,5-6H2,2-3H3
InChIKeyVBPOCGFZUTUFDV-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.28
Rot. Bonds4

About 3-methylpent-1-en-3-yl 2-bromoacetate

3-methylpent-1-en-3-yl 2-bromoacetate (PubChem CID 139744899) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 3-methylpent-1-en-3-yl 2-bromoacetate.

Molecular Properties

Compound Name3-methylpent-1-en-3-yl 2-bromoacetate
PubChem CID139744899
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name3-methylpent-1-en-3-yl 2-bromoacetate
SMILESC=CC(C)(CC)OC(=O)CBr
InChIInChI=1S/C8H13BrO2/c1-4-8(3,5-2)11-7(10)6-9/h4H,1,5-6H2,2-3H3
InChIKeyVBPOCGFZUTUFDV-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylpent-1-en-3-yl 2-bromoacetate?
The IUPAC name of 3-methylpent-1-en-3-yl 2-bromoacetate (CID 139744899) is 3-methylpent-1-en-3-yl 2-bromoacetate.
What is the SMILES notation for 3-methylpent-1-en-3-yl 2-bromoacetate?
The canonical SMILES for 3-methylpent-1-en-3-yl 2-bromoacetate is C=CC(C)(CC)OC(=O)CBr.
What is the InChIKey of 3-methylpent-1-en-3-yl 2-bromoacetate?
The InChIKey is VBPOCGFZUTUFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-4-8(3,5-2)11-7(10)6-9/h4H,1,5-6H2,2-3H3.
What are the key properties of 3-methylpent-1-en-3-yl 2-bromoacetate?
3-methylpent-1-en-3-yl 2-bromoacetate has a molecular weight of 221.09 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-1-en-3-yl 2-bromoacetate is sourced from PubChem (CID 139744899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).